[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

C11H11ClFNO3 — CID 17426420

IUPAC[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCN(C)C(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO3/c1-14(2)9(15)6-17-11(16)10-7(12)4-3-5-8(10)13/h3-5H,6H2,1-2H3
InChIKeyPXKJQEJWRXBWGG-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.72
Rot. Bonds3

About [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate

[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (PubChem CID 17426420) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
PubChem CID17426420
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
SMILESCN(C)C(=O)COC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C11H11ClFNO3/c1-14(2)9(15)6-17-11(16)10-7(12)4-3-5-8(10)13/h3-5H,6H2,1-2H3
InChIKeyPXKJQEJWRXBWGG-UHFFFAOYSA-N
XLogP1.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820802
propyl 2-chloro-6-fluorobenzoate
CID 43389524
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 6599763
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7859063
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7503998
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007208
[2-(3-acetamidoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820358
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9414878
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820806
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820713
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007363
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2501220

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate (CID 17426420) is [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is CN(C)C(=O)COC(=O)c1c(F)cccc1Cl.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
The InChIKey is PXKJQEJWRXBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-14(2)9(15)6-17-11(16)10-7(12)4-3-5-8(10)13/h3-5H,6H2,1-2H3.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate?
[2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate has a molecular weight of 259.66 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 17426420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).